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N. Masciocchi, S. Brenna, S. Galli, A. Maspero
Ab-initio XRPD structural characterization of coordination polymers: the case of [Ag(C3H3N2CS2)]
The crystal structure of the one-dimensional polymer [Ag(C3H3N2CS2)] has been determined from conventional X-ray powder diffraction methods, through simulated annealing and Rietveld refinement techniques [Ag(C3H3N2CS2)] is monoclinic, P21/c; a = 8.409(1), b = 11.740(1), c = 6.721(1) Å, β = 101.86(2)°, V = 649.3(2) Å3; Z = 4; ρ = 2.566 g cm–3 Final Rwp, Rp and RF agreement factors, for 3100 data points collected in the 8–70° 2θ range, are 0.091, 0.071 and 0.058, respectively Anisotropic peak shapes and high-angle tails for the 0k0 (and neighboring) reflections suggest that the polymeric chains, aligned along b, suffer from a partial disorder, in that packing of adjacent molecules does not conform to a rigorous crystalline, truly periodic, tiling.
Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag
Print ISSN: 0044-2968
Volume: 218, 06/2003
Pages: 450